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2-[[6-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-(5-hydroxy-2,6,6-trimethyloxan-2-yl)-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 6fea731b-ccc8-4213-a249-f46515467610
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[[6-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-(5-hydroxy-2,6,6-trimethyloxan-2-yl)-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(C(CCC(O1)(C)C2C(CC3(C2(CCC45C3CC(C6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)O)O)C
SMILES (Isomeric) CC1(C(CCC(O1)(C)C2C(CC3(C2(CCC45C3CC(C6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)O)O)C
InChI InChI=1S/C47H78O19/c1-41(2)27(64-40-35(28(53)21(51)18-60-40)65-39-34(59)32(57)30(55)24(17-49)63-39)9-11-47-19-46(47)13-12-43(5)36(45(7)10-8-26(52)42(3,4)66-45)20(50)15-44(43,6)25(46)14-22(37(41)47)61-38-33(58)31(56)29(54)23(16-48)62-38/h20-40,48-59H,8-19H2,1-7H3
InChI Key KFIUFCHEWZTLRP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H78O19
Molecular Weight 947.10 g/mol
Exact Mass 946.51373025 g/mol
Topological Polar Surface Area (TPSA) 307.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -1.45
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[6-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-(5-hydroxy-2,6,6-trimethyloxan-2-yl)-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6100 61.00%
Caco-2 - 0.8813 88.13%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6546 65.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8359 83.59%
OATP1B3 inhibitior + 0.9217 92.17%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.7190 71.90%
P-glycoprotein inhibitior + 0.7485 74.85%
P-glycoprotein substrate - 0.5181 51.81%
CYP3A4 substrate + 0.7245 72.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8237 82.37%
CYP3A4 inhibition - 0.9168 91.68%
CYP2C9 inhibition - 0.8035 80.35%
CYP2C19 inhibition - 0.8441 84.41%
CYP2D6 inhibition - 0.9477 94.77%
CYP1A2 inhibition - 0.8963 89.63%
CYP2C8 inhibition + 0.6858 68.58%
CYP inhibitory promiscuity - 0.9520 95.20%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6862 68.62%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9034 90.34%
Skin irritation - 0.7288 72.88%
Skin corrosion - 0.9473 94.73%
Ames mutagenesis - 0.6470 64.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6531 65.31%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7209 72.09%
skin sensitisation - 0.9118 91.18%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.9044 90.44%
Acute Oral Toxicity (c) I 0.6007 60.07%
Estrogen receptor binding + 0.7082 70.82%
Androgen receptor binding + 0.7465 74.65%
Thyroid receptor binding - 0.5548 55.48%
Glucocorticoid receptor binding + 0.5838 58.38%
Aromatase binding + 0.6427 64.27%
PPAR gamma + 0.7377 73.77%
Honey bee toxicity - 0.6034 60.34%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8394 83.94%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.98% 91.11%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 95.50% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.06% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.81% 95.93%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 94.74% 83.57%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.51% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.86% 97.25%
CHEMBL220 P22303 Acetylcholinesterase 88.47% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.63% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.66% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.17% 92.94%
CHEMBL3589 P55263 Adenosine kinase 84.81% 98.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.75% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.75% 95.89%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.65% 90.24%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.55% 91.24%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.93% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.40% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 81.94% 94.75%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.85% 92.88%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.44% 100.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.03% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.00% 97.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Astragalus tragacantha

Cross-Links

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PubChem 162988255
LOTUS LTS0138330
wikiData Q105140402